Chemical Components in the PDB

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22W : Summary

Code

22W

One-letter code

X

Molecule name

2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one
OpenEye OEToolkits 1.7.6 2-[(1S,2S)-1-azanyl-2-methyl-butyl]-4-(sulfanylidenemethylidene)-1,3-oxazol-5-one

Formula

C9 H12 N2 O2 S

Formal charge

0

Molecular weight

212.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C=C1/N=C(OC1=O)C(N)C(C)CC
SMILES CACTVS 3.370 CC[CH](C)[CH](N)C1=NC(=C=S)C(=O)O1
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C1=NC(=C=S)C(=O)O1)N
Canonical SMILES CACTVS 3.370 CC[C@H](C)[C@H](N)C1=NC(=C=S)C(=O)O1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@@H](C1=NC(=C=S)C(=O)O1)N

IUPAC InChI

InChI=1S/C9H12N2O2S/c1-3-5(2)7(10)8-11-6(4-14)9(12)13-8/h5,7H,3,10H2,1-2H3/t5-,7-/m0/s1

IUPAC InChI key

DSEPZXYWTJIYER-FSPLSTOPSA-N
22W

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-12

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned